Hello vasp users,
I have created a random supercell (144 atoms) of UCl3-PuCl3 system, which is given below (POSCAR)
title
1.0
11.2620630000 0.0000000000 0.0000000000
1.5505154554 16.9849363510 0.0000000000
5.5289197572 7.9908098416 18.9269179643
Cl Pu U
108 18 18
Direct
0.251440000 0.008710000 0.932420000 !Cl
0.473670000 0.064270000 0.043530000 !Cl
0.251440000 0.508710000 0.932420000 !Cl
0.695890000 0.119820000 0.154640000 !Cl
0.473670000 0.564270000 0.043530000 !Cl
0.362560000 0.286490000 0.487980000 !Cl
0.918110000 0.175380000 0.265760000 !Cl
0.695890000 0.619820000 0.154640000 !Cl
0.584780000 0.342040000 0.599090000 !Cl
0.140330000 0.230930000 0.376870000 !Cl
0.362560000 0.786490000 0.487980000 !Cl
0.918110000 0.675380000 0.265760000 !Cl
0.807000000 0.397600000 0.710200000 !Cl
0.584780000 0.842040000 0.599090000 !Cl
0.140330000 0.730930000 0.376870000 !Cl
0.029220000 0.453160000 0.821310000 !Cl
0.807000000 0.897600000 0.710200000 !Cl
0.029220000 0.953160000 0.821310000 !Cl
0.304110000 0.380180000 0.845360000 !Cl
0.526330000 0.435730000 0.956470000 !Cl
0.304110000 0.880180000 0.845360000 !Cl
0.748560000 0.491290000 0.067580000 !Cl
0.526330000 0.935730000 0.956470000 !Cl
0.415220000 0.657960000 0.400910000 !Cl
0.970780000 0.546840000 0.178690000 !Cl
0.748560000 0.991290000 0.067580000 !Cl
0.637440000 0.713510000 0.512020000 !Cl
0.193000000 0.602400000 0.289800000 !Cl
0.415220000 0.157960000 0.400910000 !Cl
0.970780000 0.046840000 0.178690000 !Cl
0.859670000 0.769070000 0.623130000 !Cl
0.637440000 0.213510000 0.512020000 !Cl
0.193000000 0.102400000 0.289800000 !Cl
0.081890000 0.824620000 0.734240000 !Cl
0.859670000 0.269070000 0.623130000 !Cl
0.081890000 0.324620000 0.734240000 !Cl
0.496870000 0.046270000 0.790930000 !Cl
0.719090000 0.101820000 0.902040000 !Cl
0.496870000 0.546270000 0.790930000 !Cl
0.941310000 0.157380000 0.013160000 !Cl
0.719090000 0.601820000 0.902040000 !Cl
0.607980000 0.324040000 0.346490000 !Cl
0.163530000 0.212930000 0.124270000 !Cl
0.941310000 0.657380000 0.013160000 !Cl
0.830200000 0.379600000 0.457600000 !Cl
0.385760000 0.268490000 0.235380000 !Cl
0.607980000 0.824040000 0.346490000 !Cl
0.163530000 0.712930000 0.124270000 !Cl
0.052420000 0.435160000 0.568710000 !Cl
0.830200000 0.879600000 0.457600000 !Cl
0.385760000 0.768490000 0.235380000 !Cl
0.274640000 0.490710000 0.679820000 !Cl
0.052420000 0.935160000 0.568710000 !Cl
0.274640000 0.990710000 0.679820000 !Cl
0.058690000 0.342620000 0.986840000 !Cl
0.280910000 0.398180000 0.097960000 !Cl
0.058690000 0.842620000 0.986840000 !Cl
0.503130000 0.453730000 0.209070000 !Cl
0.280910000 0.898180000 0.097960000 !Cl
0.169800000 0.620400000 0.542400000 !Cl
0.725360000 0.509290000 0.320180000 !Cl
0.503130000 0.953730000 0.209070000 !Cl
0.392020000 0.675960000 0.653510000 !Cl
0.947580000 0.564840000 0.431290000 !Cl
0.169800000 0.120400000 0.542400000 !Cl
0.725360000 0.009290000 0.320180000 !Cl
0.614240000 0.731510000 0.764620000 !Cl
0.392020000 0.175960000 0.653510000 !Cl
0.947580000 0.064840000 0.431290000 !Cl
0.836470000 0.787070000 0.875730000 !Cl
0.614240000 0.231510000 0.764620000 !Cl
0.836470000 0.287070000 0.875730000 !Cl
0.307240000 0.208910000 0.804420000 !Cl
0.529470000 0.264470000 0.915530000 !Cl
0.307240000 0.708910000 0.804420000 !Cl
0.751690000 0.320020000 0.026640000 !Cl
0.529470000 0.764470000 0.915530000 !Cl
0.418360000 0.486690000 0.359980000 !Cl
0.973910000 0.375580000 0.137760000 !Cl
0.751690000 0.820020000 0.026640000 !Cl
0.640580000 0.542240000 0.471090000 !Cl
0.196130000 0.431130000 0.248870000 !Cl
0.418360000 0.986690000 0.359980000 !Cl
0.973910000 0.875580000 0.137760000 !Cl
0.862800000 0.597800000 0.582200000 !Cl
0.640580000 0.042240000 0.471090000 !Cl
0.196130000 0.931130000 0.248870000 !Cl
0.085020000 0.653360000 0.693310000 !Cl
0.862800000 0.097800000 0.582200000 !Cl
0.085020000 0.153360000 0.693310000 !Cl
0.248310000 0.179980000 0.973360000 !Cl
0.470530000 0.235530000 0.084470000 !Cl
0.248310000 0.679980000 0.973360000 !Cl
0.692760000 0.291090000 0.195580000 !Cl
0.470530000 0.735530000 0.084470000 !Cl
0.359420000 0.457760000 0.528910000 !Cl
0.914980000 0.346640000 0.306690000 !Cl
0.692760000 0.791090000 0.195580000 !Cl
0.581640000 0.513310000 0.640020000 !Cl
0.137200000 0.402200000 0.417800000 !Cl
0.359420000 0.957760000 0.528910000 !Cl
0.914980000 0.846640000 0.306690000 !Cl
0.803870000 0.568870000 0.751130000 !Cl
0.581640000 0.013310000 0.640020000 !Cl
0.137200000 0.902200000 0.417800000 !Cl
0.026090000 0.624420000 0.862240000 !Cl
0.803870000 0.068870000 0.751130000 !Cl
0.026090000 0.124420000 0.862240000 !Cl
0.092590000 0.273150000 0.879630000 !Pu
0.092590000 0.773150000 0.879630000 !Pu
0.537040000 0.384260000 0.101850000 !Pu
0.203700000 0.550930000 0.435190000 !Pu
0.759260000 0.439810000 0.212960000 !Pu
0.537040000 0.884260000 0.101850000 !Pu
0.425930000 0.606480000 0.546300000 !Pu
0.648150000 0.662040000 0.657410000 !Pu
0.981480000 0.995370000 0.324070000 !Pu
0.870370000 0.717590000 0.768520000 !Pu
0.870370000 0.217590000 0.768520000 !Pu
0.685190000 0.171300000 0.009260000 !Pu
0.462960000 0.615740000 0.898150000 !Pu
0.907410000 0.226850000 0.120370000 !Pu
0.685190000 0.671300000 0.009260000 !Pu
0.907410000 0.726850000 0.120370000 !Pu
0.796300000 0.449070000 0.564810000 !Pu
0.240740000 0.060190000 0.787040000 !Pu
0.314810000 0.328700000 0.990740000 !U
0.314810000 0.828700000 0.990740000 !U
0.981480000 0.495370000 0.324070000 !U
0.203700000 0.050930000 0.435190000 !U
0.759260000 0.939810000 0.212960000 !U
0.425930000 0.106480000 0.546300000 !U
0.648150000 0.162040000 0.657410000 !U
0.462960000 0.115740000 0.898150000 !U
0.574070000 0.393520000 0.453700000 !U
0.129630000 0.282410000 0.231480000 !U
0.351850000 0.337960000 0.342590000 !U
0.574070000 0.893520000 0.453700000 !U
0.129630000 0.782410000 0.231480000 !U
0.018520000 0.504630000 0.675930000 !U
0.796300000 0.949070000 0.564810000 !U
0.351850000 0.837960000 0.342590000 !U
0.240740000 0.560190000 0.787040000 !U
0.018520000 0.004630000 0.675930000 !U
! Created by the Bilbao Crystallographic Server
! http://www.cryst.ehu.es
My INCAR file for MD is as given below
SYSTEM = MOLECULAR DYNAMICS-UPUCL
ENCUT = 200
ALGO = VERY_FAST
MAXMIX = 40
LREAL = AUTO
PREC = LOW
EDIFF = 1E-2
ISMEAR = -1
SIGMA = 0.05
ISYM = 0
NELMIN = 4
NELMAX = 500
ISTART = 0
NPAR = 12
# MD
IBRION = 0
NSW = 5000
NELM = 500
NWRITE = 1
LCHARG = .FALSE.
LWAVE = .FALSE.
TEBEG = 800
TEEND = 800
NBLOCK = 100
POTIM = 5.0
SMASS = 2
Unfortunately, there is no convergence in the SCF cycles as evident from the OSZICAR file
N E dE d eps ncg rms
rms(c)
RMM: 1 0.717221734848E+04 0.71722E+04 -0.31923E+05 780 0.931E+02
RMM: 2 0.270339018959E+04 -0.44688E+04 -0.74367E+04 780 0.248E+02
RMM: 3 0.740689243216E+03 -0.19627E+04 -0.20269E+04 780 0.145E+02
RMM: 4 -0.125319825922E+02 -0.75322E+03 -0.53048E+03 780 0.107E+02
RMM: 5 -0.450952093357E+03 -0.43842E+03 -0.29323E+03 780 0.605E+01
RMM: 6 -0.646603810430E+03 -0.19565E+03 -0.13780E+03 780 0.599E+01
RMM: 7 -0.759133811980E+03 -0.11253E+03 -0.91302E+02 780 0.303E+01
RMM: 8 -0.820517275685E+03 -0.61383E+02 -0.47581E+02 780 0.382E+01
RMM: 9 -0.915143262394E+03 -0.94626E+02 -0.86409E+02 2736 0.182E+01
RMM: 10 -0.951149294396E+03 -0.36006E+02 -0.28502E+02 2709 0.124E+01
RMM: 11 -0.974308269446E+03 -0.23159E+02 -0.16326E+02 2868 0.944E+00
RMM: 12 -0.986169628055E+03 -0.11861E+02 -0.86213E+01 2886 0.627E+00
0.161E+02
RMM: 13 -0.431423756772E+04 -0.33281E+04 -0.41820E+03 2667 0.818E+01
0.295E+02
RMM: 14 -0.175087469084E+04 0.25634E+04 -0.31221E+03 1928 0.916E+01
0.209E+02
RMM: 15 -0.143882492585E+04 0.31205E+03 -0.17754E+03 2277 0.409E+01
0.211E+02
RMM: 16 -0.998723768505E+03 0.44010E+03 -0.68322E+02 2154 0.279E+01
0.129E+02
RMM: 17 -0.110915374492E+04 -0.11043E+03 -0.58822E+02 2398 0.175E+01
0.158E+02
RMM: 18 -0.102491299710E+04 0.84241E+02 -0.40375E+02 2318 0.151E+01
0.158E+02
RMM: 19 -0.101360062285E+04 0.11312E+02 -0.30012E+02 2353 0.135E+01
0.139E+02
RMM: 20 -0.119518746930E+04 -0.18159E+03 -0.47195E+02 2407 0.174E+01
0.172E+02
RMM: 21 -0.113238302723E+04 0.62804E+02 -0.37556E+02 2364 0.165E+01
0.181E+02
RMM: 22 -0.105855309566E+04 0.73830E+02 -0.22016E+02 2336 0.132E+01
0.179E+02
RMM: 23 -0.986478375198E+03 0.72075E+02 -0.18285E+02 2429 0.103E+01
0.160E+02
RMM: 24 -0.968948347452E+03 0.17530E+02 -0.16856E+02 2501 0.841E+00
0.155E+02
RMM: 25 -0.970883769657E+03 -0.19354E+01 -0.13962E+02 2354 0.107E+01
0.162E+02
RMM: 26 -0.977492251465E+03 -0.66085E+01 -0.14239E+02 2363 0.110E+01
0.158E+02
RMM: 27 -0.992037042915E+03 -0.14545E+02 -0.16922E+02 2649 0.107E+01
0.148E+02
RMM: 28 -0.981744766055E+03 0.10292E+02 -0.12943E+02 2250 0.860E+00
0.152E+02
RMM: 29 -0.963812083867E+03 0.17933E+02 -0.11710E+02 2336 0.786E+00
0.139E+02
RMM: 30 -0.939553197790E+03 0.24259E+02 -0.67530E+01 2289 0.573E+00
0.131E+02
RMM: 31 -0.924391721494E+03 0.15161E+02 -0.69481E+01 2325 0.445E+00
0.126E+02
RMM: 32 -0.912308067967E+03 0.12084E+02 -0.30705E+01 2313 0.373E+00
0.132E+02
RMM: 33 -0.896836556353E+03 0.15472E+02 -0.16405E+01 2319 0.330E+00
0.140E+02
RMM: 34 -0.880769546725E+03 0.16067E+02 -0.10448E+01 2307 0.249E+00
0.121E+02
RMM: 35 -0.874420432214E+03 0.63491E+01 -0.50988E+00 2422 0.175E+00
0.111E+02
RMM: 36 -0.871359530915E+03 0.30609E+01 -0.49739E+00 2407 0.183E+00
0.108E+02
RMM: 37 -0.872828146274E+03 -0.14686E+01 -0.87688E+00 2416 0.205E+00
0.115E+02
RMM: 38 -0.874742616529E+03 -0.19145E+01 -0.15418E+01 2523 0.274E+00
The SCF runs for 500 steps and the last few steps are shown below
RMM: 490 -0.848685071608E+03 0.10254E+01 -0.10575E+01 1993 0.499E+00
0.177E+01
RMM: 491 -0.849602940372E+03 -0.91787E+00 -0.11506E+01 2014 0.511E+00
0.179E+01
RMM: 492 -0.848597961557E+03 0.10050E+01 -0.10011E+01 1986 0.503E+00
0.176E+01
RMM: 493 -0.849760774570E+03 -0.11628E+01 -0.99274E+00 2022 0.511E+00
0.177E+01
RMM: 494 -0.848344111930E+03 0.14167E+01 -0.10479E+01 1989 0.501E+00
0.176E+01
RMM: 495 -0.849717267112E+03 -0.13732E+01 -0.11775E+01 2015 0.512E+00
0.176E+01
RMM: 496 -0.848827645567E+03 0.88962E+00 -0.99289E+00 1996 0.504E+00
0.182E+01
RMM: 497 -0.849821837631E+03 -0.99419E+00 -0.11653E+01 2017 0.511E+00
0.175E+01
RMM: 498 -0.848676797134E+03 0.11450E+01 -0.10180E+01 1992 0.496E+00
0.186E+01
RMM: 499 -0.849494433100E+03 -0.81764E+00 -0.11671E+01 2012 0.512E+00
0.174E+01
RMM: 500 -0.848620248755E+03 0.87418E+00 -0.96699E+00 1990 0.504E+00
1 T= 801. E= -.83380676E+03 F= -.84862025E+03 E0= -.84651805E+03 EK= 0.14
813E+02 SP= 0.00E+00 SK= 0.32E-06
N E dE d eps ncg rms
rms(c)
RMM: 1 -0.849817794360E+03 -0.32336E+00 -0.36528E+02 2457 0.167E+01
0.184E+01
RMM: 2 -0.875871243098E+03 -0.26053E+02 -0.59793E+01 2088 0.108E+01
0.106E+02
RMM: 3 -0.841532097888E+03 0.34339E+02 -0.12331E+01 2245 0.575E+00
0.557E+01
RMM: 4 -0.839763399656E+03 0.17687E+01 0.10072E+00 2370 0.413E+00
0.448E+01
RMM: 5 -0.844005540622E+03 -0.42421E+01 -0.73459E+00 2126 0.420E+00
0.634E+01
RMM: 6 -0.839888225829E+03 0.41173E+01 -0.40926E+00 2112 0.411E+00
0.552E+01
RMM: 7 -0.839332674494E+03 0.55555E+00 -0.66082E+00 2208 0.405E+00
0.321E+01
RMM: 8 -0.840649093753E+03 -0.13164E+01 -0.87887E+00 2195 0.405E+00
0.229E+01
RMM: 9 -0.843543229374E+03 -0.28941E+01 -0.10640E+01 2237 0.441E+00
0.224E+01
RMM: 10 -0.845125054794E+03 -0.15818E+01 -0.98130E+00 2224 0.446E+00
0.223E+01
RMM: 11 -0.846823950186E+03 -0.16989E+01 -0.86887E+00 2250 0.484E+00
0.248E+01
RMM: 12 -0.846686960345E+03 0.13699E+00 -0.75400E+00 2249 0.494E+00
0.280E+01
RMM: 13 -0.847390433333E+03 -0.70347E+00 -0.84311E+00 2215 0.507E+00
0.257E+01
RMM: 14 -0.848305382184E+03 -0.91495E+00 -0.98007E+00 2094 0.468E+00
0.380E+01
RMM: 15 -0.846825482351E+03 0.14799E+01 -0.73222E+00 2052 0.490E+00
0.220E+01
RMM: 16 -0.846850359614E+03 -0.24877E-01 -0.75141E+00 2067 0.478E+00
0.198E+01
RMM: 17 -0.848155565643E+03 -0.13052E+01 -0.99547E+00 2070 0.476E+00
0.207E+01
RMM: 18 -0.847998008811E+03 0.15756E+00 -0.10635E+01 2044 0.484E+00
0.209E+01
RMM: 19 -0.849489782298E+03 -0.14918E+01 -0.72974E+00 2061 0.498E+00
0.265E+01
RMM: 20 -0.848074644485E+03 0.14151E+01 -0.11644E+01 2037 0.477E+00
0.200E+01
RMM: 21 -0.849005836971E+03 -0.93119E+00 -0.81687E+00 2080 0.499E+00
0.198E+01
RMM: 22 -0.848321264218E+03 0.68457E+00 -0.10025E+01 2046 0.491E+00
0.197E+01
RMM: 23 -0.849723590229E+03 -0.14023E+01 -0.83095E+00 2025 0.501E+00
0.217E+01
I have tried to change the POTIM, ENCUT, ALGO, SIGMA tags, but simply I could not get the convergence....Can you pl. suggest what the problem with the input and what changes I need to make in order to get the MD going...
Thank you
Suddhasattwa Ghosh
Help in running MD of UCl3-PuCl3 system
Moderators: Global Moderator, Moderator
-
suddhasattwa
- Newbie
- Posts: 3
- Joined: Mon Sep 14, 2015 12:53 pm
- License Nr.: 5-1469
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
Re: Help in running MD of UCl3-PuCl3 system
Your structure seems to be unrealistic, Pu-Cl distances are too large.
Also simple relaxation does not work. After a little bit compression
(scaling factor 0.9) the relaxation works nicely.
Try to start MD from more realistic (pre-relaxed) structure.
Also simple relaxation does not work. After a little bit compression
(scaling factor 0.9) the relaxation works nicely.
Try to start MD from more realistic (pre-relaxed) structure.
-
suddhasattwa
- Newbie
- Posts: 3
- Joined: Mon Sep 14, 2015 12:53 pm
- License Nr.: 5-1469
Re: Help in running MD of UCl3-PuCl3 system
Hello VASP users and admin,
As suggested by admin in the last mail, md needs to be started from the pre-relaxed structure. I have taken a similar POSCAR file but with a different composition.
The structure was relaxed and the CONTCAR file is as given below
title
1.00000000000000
9.1928796743191921 0.8804390669575293 1.1952410261332589
0.7506954298562659 22.6757684965777671 2.4273048769184524
-2.0261161425903809 -4.5074460511168351 19.0996117289217615
Cl Pu U
108 9 27
Direct
0.7558398114765865 0.4770603891530560 0.0930737806619409
0.4195255952885373 0.8081806648352646 0.0943528088136879
0.9232395643387080 0.1440200902485983 0.2600112315161022
0.0877324518798277 0.1439247191115778 0.0936232850163083
0.5900400780076972 0.4753949893787807 0.2596584151296091
0.2545076687346017 0.8087662436633024 0.2603208976607184
0.7577413571872946 0.1433205447159658 0.4254784605315350
0.4215646944550480 0.4749472159211485 0.4259258881179349
0.9262305019312106 0.8109902193554324 0.5927922747898957
0.0898641498280334 0.8099769896013261 0.4269306685760999
0.5892967591765721 0.1424588799797992 0.5915925526636194
0.2564030681807120 0.4752292463295410 0.5927673992075537
0.7589289842681336 0.8097938886209968 0.7584858595062582
0.4225537114748482 0.1422325640276166 0.7596838681038999
0.9249226136898639 0.4773703079840964 0.9274533823994612
0.0922159362576771 0.4763820004502561 0.7593759975159659
0.5887187558411617 0.8080226450117795 0.9248417304637566
0.2547045646718269 0.1434297793039183 0.9275232290765808
0.0763666660673894 0.5236907180962476 0.0731331310457850
0.7405586540269534 0.8566718316259466 0.0725273487344350
0.2441593587179609 0.1908343696593141 0.2403264582639758
0.4095076428507286 0.1904507337316802 0.0739861429893138
0.9086457423436211 0.5238561884453452 0.2415153295807540
0.5736746219228435 0.8575783200528961 0.2411160948907876
0.0782278462957036 0.1912430387934242 0.4071057483771695
0.7428915060621640 0.5236897060328775 0.4068758609523148
0.2463177438617986 0.8586921039738424 0.5731919977041214
0.4114275313595562 0.8578206389848495 0.4070764352152828
0.9090910790465446 0.1900008594660583 0.5734998033614593
0.5765623858908354 0.5237144103075850 0.5738275574093067
0.0783546292671626 0.8578219402623516 0.7412906453468967
0.7420896673345854 0.1892505442181338 0.7396313003539813
0.2468157893246354 0.5233752793348341 0.9067448682506820
0.4122773091889235 0.5237070814574117 0.7400091030982080
0.9077893842581748 0.8564118899666397 0.9062044453602039
0.5770354261369559 0.1897369328624257 0.9068367429632660
0.8372671501196751 0.6352711283901299 0.1476811750960575
0.5002856422430538 0.9689370027484234 0.1464424187709127
0.0066924278887282 0.3032624825865084 0.3142413214580097
0.1722440003120900 0.3030890781705222 0.1471066975248183
0.6696199725233657 0.6359166434427252 0.3144337870934415
0.3358465283980885 0.9697966677756085 0.3126971923786353
0.8386589680354291 0.3025962639143897 0.4806732424372585
0.5044881205926508 0.6359256531325046 0.4803161399286133
0.0062530854148618 0.9697304825400768 0.6463957419848396
0.1727711031194150 0.9701792645008708 0.4792260909534347
0.6709064904274372 0.3020125254731723 0.6473326189457281
0.3371682470258551 0.6362214030447034 0.6460357146407335
0.8328017728563498 0.9691501288723242 0.8145541047439033
0.5028582430720235 0.3022305819953697 0.8121998285140749
0.0041243280926381 0.6355593588679936 0.9801121914336756
0.1727540460738237 0.6360608080108509 0.8117968751417927
0.6658199144811248 0.9686033526580281 0.9788933353335895
0.3367900331325314 0.3027777123309512 0.9799523198710527
0.9967729626579500 0.3645111714169573 0.0202734589690064
0.6616646092427261 0.6967981569176042 0.0206821180768137
0.1603768883143795 0.0308685203484547 0.1870476690290486
0.3272764407638190 0.0311011501603585 0.0202591558695746
0.8302220196087859 0.3640353658205442 0.1875746378493447
0.4970556854369728 0.6967267961641470 0.1880500644828024
0.9965765438579972 0.0308804513573338 0.3532572245819798
0.6642153642658811 0.3634227240971501 0.3528882878734852
0.1650197647105028 0.6977530885689706 0.5205629538426617
0.3304687793490476 0.6970557171605790 0.3541505734430970
0.8313880237999255 0.0306868828660903 0.5182406901633829
0.4969473343006363 0.3632038230758311 0.5205949887065268
0.9981243890652038 0.6979709195372149 0.6856075958750421
0.6615175883845972 0.0305954393063917 0.6866182867424138
0.1617387036579380 0.3646405268420868 0.8531791302617465
0.3310075756329561 0.3635352716488347 0.6861239824207083
0.8316950109319711 0.6974199652315554 0.8523032465005126
0.4928355263184359 0.0306805700080293 0.8530652827873314
0.5133516356817680 0.5814520502467307 0.0640326194501818
0.1804902042421417 0.9141800933038984 0.0641598410046687
0.6810397289361768 0.2476412694698363 0.2293327419657553
0.8463084647903953 0.2486932921465281 0.0634396201223537
0.3486352727817837 0.5802835970632285 0.2305018869155361
0.0135689936283204 0.9139139797732198 0.2298956645872683
0.5145198689592875 0.2476432325182197 0.3960511156975019
0.1821232410116478 0.5812794949085202 0.3968271017440072
0.6835407086077455 0.9150549583265633 0.5609279292808659
0.8488091634996250 0.9140923220851839 0.3951954849653309
0.3486221039859548 0.2475551610196949 0.5622952234001615
0.0170951779586217 0.5807036041841954 0.5617716606325026
0.5136348462503911 0.9135457093800858 0.7299307013620930
0.1834691925135991 0.2473496607946428 0.7279737687281813
0.6818253243651977 0.5810678959561658 0.8969988362312452
0.8518107619610631 0.5810408330554447 0.7274047611170671
0.3482351969958145 0.9138421909905132 0.8959845379891883
0.0130614613244564 0.2480652620282240 0.8975650367143353
0.3196298422921230 0.4196882522502854 0.1027271830824154
0.9820880849368078 0.7520923626111956 0.1040748091907115
0.4850404913986694 0.0857703761006300 0.2702939983710080
0.6499235414355840 0.0850395487922096 0.1034165503035258
0.1520014827904147 0.4198877074561096 0.2720678919440973
0.8154418448870422 0.7529897463094661 0.2719304010677411
0.3206721111159587 0.0865912691419860 0.4365770451405382
0.9863026702336268 0.4195981682279104 0.4374311657301060
0.4855581423820461 0.7531267199078955 0.6039321249820893
0.6521984283010555 0.7528352832543225 0.4379066498707061
0.1541970217140583 0.0862389983541331 0.6023697941654673
0.8174380937492225 0.4188810689955397 0.6050401770467354
0.3196835988988549 0.7524043680139809 0.7695853240913197
0.9824177549888611 0.0848902709542012 0.7720936202272772
0.4867263532037001 0.4176682204125988 0.9363064325917640
0.6520373125006562 0.4188603356513978 0.7707882497651865
0.1519535758183291 0.7522928859410519 0.9355420591102447
0.8156291993074432 0.0846916744508973 0.9377229683189434
0.8676281332057992 0.7602398949140478 0.9788732806663786
0.0361172774233745 0.4281652794988651 0.1457223849480803
0.7004113597160285 0.7624014829737956 0.1444840852574255
0.7019797680266233 0.4274305489739612 0.4781391235967751
0.8705441237090661 0.0922345210319136 0.6446999924065981
0.7974290623589562 0.9077632414116406 0.6881377529693816
0.2964989036498401 0.2388356744415430 0.8548709998421090
0.9654218457849145 0.5734756811307681 0.8548619170675403
0.4661234720091935 0.9018190881468465 0.0217619283802940
0.2032047401186065 0.4279436641157141 0.9781825250982249
0.3669751543609189 0.0939695750922621 0.1445441077542590
0.5316974275180368 0.0944870589366570 0.9777258752698490
0.2016340929685951 0.0952269608235889 0.3115536706063782
0.8718102138325295 0.4277255419506243 0.3127796121377309
0.3693015852225809 0.7620562839105458 0.4783564840354352
0.5360567330544761 0.7614067862570443 0.3117623612954906
0.0373390460420264 0.0952196246715642 0.4785534553559709
0.2013747072571400 0.7636634650418777 0.6451353002658536
0.3680089509372059 0.4275963530072506 0.8113499479076359
0.5373901974526369 0.4277286721086087 0.6448506764195727
0.0359245182793673 0.7612369605876957 0.8118444370735516
0.7010495399597307 0.0938321545865459 0.8111797284222371
0.6324025480493798 0.5717846334027860 0.1888432189908369
0.2967146452937511 0.9040072363846102 0.1877018689745976
0.7978391088895533 0.2404253074582963 0.3555315346857441
0.9647417845787745 0.2406014650369501 0.1887718649207413
0.4658983879577943 0.5704505430845884 0.3557773909947187
0.1317512450985686 0.9052638241698956 0.3550086516910307
0.6327701836353816 0.2388102781144375 0.5217919973243910
0.3011743495058959 0.5704306852753709 0.5217374896619233
0.9643540908664366 0.9073455455810595 0.5219275485070939
0.4648150348897568 0.2369567125586164 0.6879160392114618
0.1320886687754858 0.5716555710370765 0.6877626708277769
0.6280376081422606 0.9035555139032175 0.8543921689113533
0.7968755708561360 0.5737952073158766 0.0220150964599095
0.1294572153709866 0.2402510790394549 0.0219961787785999
The CONTCAR file was subsequently chosen for MD, with the following INCAR file
However again, there is no convergence in any of the iterations. Typical lines are shown below
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms
rms(c)
RMM: 596 -0.832838252131E+03 0.54455E+00 -0.36653E+00 1560 0.255E+00
0.111E+01
RMM: 597 -0.833422442380E+03 -0.58419E+00 -0.36572E+00 1558 0.253E+00
0.983E+00
RMM: 598 -0.832741054696E+03 0.68139E+00 -0.36107E+00 1559 0.255E+00
0.986E+00
RMM: 599 -0.833315864186E+03 -0.57481E+00 -0.36169E+00 1560 0.252E+00
0.956E+00
RMM: 600 -0.832680364974E+03 0.63550E+00 -0.36285E+00 1560 0.254E+00
4 T= 0. E= -.83266697E+03 F= -.83268036E+03 E0= -.83268027E+03 EK= 0.9
637E-03 SP= -.66E+00 SK= 0.67E+00
As seen, there does not seem to be any convergence at all...
Can anybody suggest, what needs to be done for convergence in the MD run...Pl. note this was only a test run, as evident as the INCAR file that I have used does not have the ENCUT tag. The OUTCAR file shows ENCUT =262.5 eV. Could this be the reason for non-convergence??
Changing the linear scaling factor to 0.90 leads to
OSZICAR file
N E dE d eps ncg rms
rms(c)
0.525E+00
RMM: 60 -0.741033541043E+03 -0.43706E-03 -0.12376E-01 1735 0.470E-01
0.353E+00
RMM: 61 -0.741031881015E+03 0.16600E-02 -0.10466E-01 1647 0.448E-01
0.353E+00
RMM: 62 -0.741050525383E+03 -0.18644E-01 -0.96975E-02 1613 0.421E-01
0.272E+00
RMM: 63 -0.741067736259E+03 -0.17211E-01 -0.12592E-01 1660 0.467E-01
0.358E+00
RMM: 64 -0.741076340373E+03 -0.86041E-02 -0.91841E-02 1542 0.438E-01
1 T= 3. E= -.74101100E+03 F= -.74107634E+03 E0= -.74106032E+03 EK= 0.48
541E-01 SP= 0.00E+00 SK= 0.17E-01
N E dE d eps ncg rms
rms(c)
0.942E+00
RMM: 3 -0.741492828386E+03 0.30372E+00 -0.29372E-01 1729 0.823E-01
0.298E+00
RMM: 4 -0.741497067024E+03 -0.42386E-02 -0.11233E-01 1617 0.480E-01
0.190E+00
RMM: 5 -0.741492033653E+03 0.50334E-02 -0.95631E-02 1506 0.447E-01
2 T= 24. E= -.74104141E+03 F= -.74149203E+03 E0= -.74148120E+03 EK= 0.43
618E+00 SP= -.13E+00 SK= 0.15E+00
N E dE d eps ncg rms
rms(c)
RMM: 1 -0.742221958791E+03 -0.72489E+00 -0.57012E-01 1852 0.104E+00
0.459E+00
RMM: 2 -0.742683721773E+03 -0.46176E+00 -0.54942E-01 1932 0.923E-01
0.135E+01
RMM: 3 -0.742327530083E+03 0.35619E+00 -0.40973E-01 1743 0.905E-01
0.399E+00
RMM: 4 -0.742267328228E+03 0.60202E-01 -0.14847E-01 1567 0.589E-01
0.252E+00
RMM: 5 -0.742276139168E+03 -0.88109E-02 -0.99985E-02 1513 0.466E-01
3 T= 66. E= -.74106164E+03 F= -.74227614E+03 E0= -.74226648E+03 EK= 0.12
117E+01 SP= -.40E+00 SK= 0.41E+00
Showing convergence at each step...
Can anybody inform, what role does linear scaling factor play in a MD run...Secondly, what should be the typical cut off for this problem. Is 262.5 eV ok?
Thank you
Suddhasattwa Ghosh
As suggested by admin in the last mail, md needs to be started from the pre-relaxed structure. I have taken a similar POSCAR file but with a different composition.
The structure was relaxed and the CONTCAR file is as given below
title
1.00000000000000
9.1928796743191921 0.8804390669575293 1.1952410261332589
0.7506954298562659 22.6757684965777671 2.4273048769184524
-2.0261161425903809 -4.5074460511168351 19.0996117289217615
Cl Pu U
108 9 27
Direct
0.7558398114765865 0.4770603891530560 0.0930737806619409
0.4195255952885373 0.8081806648352646 0.0943528088136879
0.9232395643387080 0.1440200902485983 0.2600112315161022
0.0877324518798277 0.1439247191115778 0.0936232850163083
0.5900400780076972 0.4753949893787807 0.2596584151296091
0.2545076687346017 0.8087662436633024 0.2603208976607184
0.7577413571872946 0.1433205447159658 0.4254784605315350
0.4215646944550480 0.4749472159211485 0.4259258881179349
0.9262305019312106 0.8109902193554324 0.5927922747898957
0.0898641498280334 0.8099769896013261 0.4269306685760999
0.5892967591765721 0.1424588799797992 0.5915925526636194
0.2564030681807120 0.4752292463295410 0.5927673992075537
0.7589289842681336 0.8097938886209968 0.7584858595062582
0.4225537114748482 0.1422325640276166 0.7596838681038999
0.9249226136898639 0.4773703079840964 0.9274533823994612
0.0922159362576771 0.4763820004502561 0.7593759975159659
0.5887187558411617 0.8080226450117795 0.9248417304637566
0.2547045646718269 0.1434297793039183 0.9275232290765808
0.0763666660673894 0.5236907180962476 0.0731331310457850
0.7405586540269534 0.8566718316259466 0.0725273487344350
0.2441593587179609 0.1908343696593141 0.2403264582639758
0.4095076428507286 0.1904507337316802 0.0739861429893138
0.9086457423436211 0.5238561884453452 0.2415153295807540
0.5736746219228435 0.8575783200528961 0.2411160948907876
0.0782278462957036 0.1912430387934242 0.4071057483771695
0.7428915060621640 0.5236897060328775 0.4068758609523148
0.2463177438617986 0.8586921039738424 0.5731919977041214
0.4114275313595562 0.8578206389848495 0.4070764352152828
0.9090910790465446 0.1900008594660583 0.5734998033614593
0.5765623858908354 0.5237144103075850 0.5738275574093067
0.0783546292671626 0.8578219402623516 0.7412906453468967
0.7420896673345854 0.1892505442181338 0.7396313003539813
0.2468157893246354 0.5233752793348341 0.9067448682506820
0.4122773091889235 0.5237070814574117 0.7400091030982080
0.9077893842581748 0.8564118899666397 0.9062044453602039
0.5770354261369559 0.1897369328624257 0.9068367429632660
0.8372671501196751 0.6352711283901299 0.1476811750960575
0.5002856422430538 0.9689370027484234 0.1464424187709127
0.0066924278887282 0.3032624825865084 0.3142413214580097
0.1722440003120900 0.3030890781705222 0.1471066975248183
0.6696199725233657 0.6359166434427252 0.3144337870934415
0.3358465283980885 0.9697966677756085 0.3126971923786353
0.8386589680354291 0.3025962639143897 0.4806732424372585
0.5044881205926508 0.6359256531325046 0.4803161399286133
0.0062530854148618 0.9697304825400768 0.6463957419848396
0.1727711031194150 0.9701792645008708 0.4792260909534347
0.6709064904274372 0.3020125254731723 0.6473326189457281
0.3371682470258551 0.6362214030447034 0.6460357146407335
0.8328017728563498 0.9691501288723242 0.8145541047439033
0.5028582430720235 0.3022305819953697 0.8121998285140749
0.0041243280926381 0.6355593588679936 0.9801121914336756
0.1727540460738237 0.6360608080108509 0.8117968751417927
0.6658199144811248 0.9686033526580281 0.9788933353335895
0.3367900331325314 0.3027777123309512 0.9799523198710527
0.9967729626579500 0.3645111714169573 0.0202734589690064
0.6616646092427261 0.6967981569176042 0.0206821180768137
0.1603768883143795 0.0308685203484547 0.1870476690290486
0.3272764407638190 0.0311011501603585 0.0202591558695746
0.8302220196087859 0.3640353658205442 0.1875746378493447
0.4970556854369728 0.6967267961641470 0.1880500644828024
0.9965765438579972 0.0308804513573338 0.3532572245819798
0.6642153642658811 0.3634227240971501 0.3528882878734852
0.1650197647105028 0.6977530885689706 0.5205629538426617
0.3304687793490476 0.6970557171605790 0.3541505734430970
0.8313880237999255 0.0306868828660903 0.5182406901633829
0.4969473343006363 0.3632038230758311 0.5205949887065268
0.9981243890652038 0.6979709195372149 0.6856075958750421
0.6615175883845972 0.0305954393063917 0.6866182867424138
0.1617387036579380 0.3646405268420868 0.8531791302617465
0.3310075756329561 0.3635352716488347 0.6861239824207083
0.8316950109319711 0.6974199652315554 0.8523032465005126
0.4928355263184359 0.0306805700080293 0.8530652827873314
0.5133516356817680 0.5814520502467307 0.0640326194501818
0.1804902042421417 0.9141800933038984 0.0641598410046687
0.6810397289361768 0.2476412694698363 0.2293327419657553
0.8463084647903953 0.2486932921465281 0.0634396201223537
0.3486352727817837 0.5802835970632285 0.2305018869155361
0.0135689936283204 0.9139139797732198 0.2298956645872683
0.5145198689592875 0.2476432325182197 0.3960511156975019
0.1821232410116478 0.5812794949085202 0.3968271017440072
0.6835407086077455 0.9150549583265633 0.5609279292808659
0.8488091634996250 0.9140923220851839 0.3951954849653309
0.3486221039859548 0.2475551610196949 0.5622952234001615
0.0170951779586217 0.5807036041841954 0.5617716606325026
0.5136348462503911 0.9135457093800858 0.7299307013620930
0.1834691925135991 0.2473496607946428 0.7279737687281813
0.6818253243651977 0.5810678959561658 0.8969988362312452
0.8518107619610631 0.5810408330554447 0.7274047611170671
0.3482351969958145 0.9138421909905132 0.8959845379891883
0.0130614613244564 0.2480652620282240 0.8975650367143353
0.3196298422921230 0.4196882522502854 0.1027271830824154
0.9820880849368078 0.7520923626111956 0.1040748091907115
0.4850404913986694 0.0857703761006300 0.2702939983710080
0.6499235414355840 0.0850395487922096 0.1034165503035258
0.1520014827904147 0.4198877074561096 0.2720678919440973
0.8154418448870422 0.7529897463094661 0.2719304010677411
0.3206721111159587 0.0865912691419860 0.4365770451405382
0.9863026702336268 0.4195981682279104 0.4374311657301060
0.4855581423820461 0.7531267199078955 0.6039321249820893
0.6521984283010555 0.7528352832543225 0.4379066498707061
0.1541970217140583 0.0862389983541331 0.6023697941654673
0.8174380937492225 0.4188810689955397 0.6050401770467354
0.3196835988988549 0.7524043680139809 0.7695853240913197
0.9824177549888611 0.0848902709542012 0.7720936202272772
0.4867263532037001 0.4176682204125988 0.9363064325917640
0.6520373125006562 0.4188603356513978 0.7707882497651865
0.1519535758183291 0.7522928859410519 0.9355420591102447
0.8156291993074432 0.0846916744508973 0.9377229683189434
0.8676281332057992 0.7602398949140478 0.9788732806663786
0.0361172774233745 0.4281652794988651 0.1457223849480803
0.7004113597160285 0.7624014829737956 0.1444840852574255
0.7019797680266233 0.4274305489739612 0.4781391235967751
0.8705441237090661 0.0922345210319136 0.6446999924065981
0.7974290623589562 0.9077632414116406 0.6881377529693816
0.2964989036498401 0.2388356744415430 0.8548709998421090
0.9654218457849145 0.5734756811307681 0.8548619170675403
0.4661234720091935 0.9018190881468465 0.0217619283802940
0.2032047401186065 0.4279436641157141 0.9781825250982249
0.3669751543609189 0.0939695750922621 0.1445441077542590
0.5316974275180368 0.0944870589366570 0.9777258752698490
0.2016340929685951 0.0952269608235889 0.3115536706063782
0.8718102138325295 0.4277255419506243 0.3127796121377309
0.3693015852225809 0.7620562839105458 0.4783564840354352
0.5360567330544761 0.7614067862570443 0.3117623612954906
0.0373390460420264 0.0952196246715642 0.4785534553559709
0.2013747072571400 0.7636634650418777 0.6451353002658536
0.3680089509372059 0.4275963530072506 0.8113499479076359
0.5373901974526369 0.4277286721086087 0.6448506764195727
0.0359245182793673 0.7612369605876957 0.8118444370735516
0.7010495399597307 0.0938321545865459 0.8111797284222371
0.6324025480493798 0.5717846334027860 0.1888432189908369
0.2967146452937511 0.9040072363846102 0.1877018689745976
0.7978391088895533 0.2404253074582963 0.3555315346857441
0.9647417845787745 0.2406014650369501 0.1887718649207413
0.4658983879577943 0.5704505430845884 0.3557773909947187
0.1317512450985686 0.9052638241698956 0.3550086516910307
0.6327701836353816 0.2388102781144375 0.5217919973243910
0.3011743495058959 0.5704306852753709 0.5217374896619233
0.9643540908664366 0.9073455455810595 0.5219275485070939
0.4648150348897568 0.2369567125586164 0.6879160392114618
0.1320886687754858 0.5716555710370765 0.6877626708277769
0.6280376081422606 0.9035555139032175 0.8543921689113533
0.7968755708561360 0.5737952073158766 0.0220150964599095
0.1294572153709866 0.2402510790394549 0.0219961787785999
The CONTCAR file was subsequently chosen for MD, with the following INCAR file
However again, there is no convergence in any of the iterations. Typical lines are shown below
bond charge predicted
prediction of wavefunctions
N E dE d eps ncg rms
rms(c)
RMM: 596 -0.832838252131E+03 0.54455E+00 -0.36653E+00 1560 0.255E+00
0.111E+01
RMM: 597 -0.833422442380E+03 -0.58419E+00 -0.36572E+00 1558 0.253E+00
0.983E+00
RMM: 598 -0.832741054696E+03 0.68139E+00 -0.36107E+00 1559 0.255E+00
0.986E+00
RMM: 599 -0.833315864186E+03 -0.57481E+00 -0.36169E+00 1560 0.252E+00
0.956E+00
RMM: 600 -0.832680364974E+03 0.63550E+00 -0.36285E+00 1560 0.254E+00
4 T= 0. E= -.83266697E+03 F= -.83268036E+03 E0= -.83268027E+03 EK= 0.9
637E-03 SP= -.66E+00 SK= 0.67E+00
As seen, there does not seem to be any convergence at all...
Can anybody suggest, what needs to be done for convergence in the MD run...Pl. note this was only a test run, as evident as the INCAR file that I have used does not have the ENCUT tag. The OUTCAR file shows ENCUT =262.5 eV. Could this be the reason for non-convergence??
Changing the linear scaling factor to 0.90 leads to
OSZICAR file
N E dE d eps ncg rms
rms(c)
0.525E+00
RMM: 60 -0.741033541043E+03 -0.43706E-03 -0.12376E-01 1735 0.470E-01
0.353E+00
RMM: 61 -0.741031881015E+03 0.16600E-02 -0.10466E-01 1647 0.448E-01
0.353E+00
RMM: 62 -0.741050525383E+03 -0.18644E-01 -0.96975E-02 1613 0.421E-01
0.272E+00
RMM: 63 -0.741067736259E+03 -0.17211E-01 -0.12592E-01 1660 0.467E-01
0.358E+00
RMM: 64 -0.741076340373E+03 -0.86041E-02 -0.91841E-02 1542 0.438E-01
1 T= 3. E= -.74101100E+03 F= -.74107634E+03 E0= -.74106032E+03 EK= 0.48
541E-01 SP= 0.00E+00 SK= 0.17E-01
N E dE d eps ncg rms
rms(c)
0.942E+00
RMM: 3 -0.741492828386E+03 0.30372E+00 -0.29372E-01 1729 0.823E-01
0.298E+00
RMM: 4 -0.741497067024E+03 -0.42386E-02 -0.11233E-01 1617 0.480E-01
0.190E+00
RMM: 5 -0.741492033653E+03 0.50334E-02 -0.95631E-02 1506 0.447E-01
2 T= 24. E= -.74104141E+03 F= -.74149203E+03 E0= -.74148120E+03 EK= 0.43
618E+00 SP= -.13E+00 SK= 0.15E+00
N E dE d eps ncg rms
rms(c)
RMM: 1 -0.742221958791E+03 -0.72489E+00 -0.57012E-01 1852 0.104E+00
0.459E+00
RMM: 2 -0.742683721773E+03 -0.46176E+00 -0.54942E-01 1932 0.923E-01
0.135E+01
RMM: 3 -0.742327530083E+03 0.35619E+00 -0.40973E-01 1743 0.905E-01
0.399E+00
RMM: 4 -0.742267328228E+03 0.60202E-01 -0.14847E-01 1567 0.589E-01
0.252E+00
RMM: 5 -0.742276139168E+03 -0.88109E-02 -0.99985E-02 1513 0.466E-01
3 T= 66. E= -.74106164E+03 F= -.74227614E+03 E0= -.74226648E+03 EK= 0.12
117E+01 SP= -.40E+00 SK= 0.41E+00
Showing convergence at each step...
Can anybody inform, what role does linear scaling factor play in a MD run...Secondly, what should be the typical cut off for this problem. Is 262.5 eV ok?
Thank you
Suddhasattwa Ghosh
-
Neutrino
Re: Help in running MD of UCl3-PuCl3 system
Hi suddhasattwa,
You might need to relax with variable cell volume/shape relaxation (ISIF=3) to get optimal cell size as a starting point for the MD run. The default cutoff energy for the plane waves, if I remember correctly, is the maximum ENCUT over all elements (Pu, U, Cl) as read from POTCAR. This maximum is generally good but you might need to test for yourself to make sure it works well for your application.
Mostafa
You might need to relax with variable cell volume/shape relaxation (ISIF=3) to get optimal cell size as a starting point for the MD run. The default cutoff energy for the plane waves, if I remember correctly, is the maximum ENCUT over all elements (Pu, U, Cl) as read from POTCAR. This maximum is generally good but you might need to test for yourself to make sure it works well for your application.
Mostafa